GENERAL INFO

Title: 000275670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO5S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1140.46849839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9963 -6.4269 -2.0468 9.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0218 -100.6276 -101.5246 -18.2108 2.5022 5.2099

JOB |

Energies

Energy Value Units
SCF Done: -1140.46847131 Eh
Zero-point correction 0.210756 Eh
Thermal correction to Energy 0.227792 Eh
Thermal correction to Enthalpy 0.228736 Eh
Thermal correction to Gibbs Free Energy 0.164416 Eh
Sum of electronic and zero-point Energies -1140.257715 Eh
Sum of electronic and thermal Energies -1140.240679 Eh
Sum of electronic and thermal Enthalpies -1140.239735 Eh
Sum of electronic and thermal Free Energies -1140.304055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1176 6.0630 2.6959 9.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4590 -100.9888 -100.7467 17.0296 -1.0457 4.7411

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